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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | opt_pentene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -196.415168876; Eh | |||
 | 20-May-2025 | sp_pentene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -196.639537; Eh | |||
 | 20-May-2025 | opt_PhSO2_radical | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -779.841030950; Eh | |||
 | 20-May-2025 | sp_PhSO2_radical | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -780.4584058; Eh | |||
 | 20-May-2025 | opt_iodo_radical | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -297.771072728; Eh | |||
 | 20-May-2025 | sp_iodo_radical | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -297.7806623; Eh | |||
 | 20-May-2025 | ts_CF3_addition_to_radical_interm_Cl_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1185.38474050; Eh | |||
 | 20-May-2025 | CF3SO2Br | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3459.58244141; Eh | |||
 | 20-May-2025 | radical_CF3 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -337.300466609; Eh | |||
 | 20-May-2025 | sp_CF3SO2Br | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3460.6834866; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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